SCHEMBL7743576

SCHEMBL7743576

N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIRT2 Q8IXJ6 4/20 0.51
SIRT1 Q96EB6 4/20 0.51
SIRT3 Q9NTG7 4/20 0.51
CXCR4 P61073 8/20 0.50
ITGB3 P05106 5/20 0.50
ITGA2B P08514 3/20 0.50
ITGAV P06756 2/20 0.50
ITGB5 P18084 2/20 0.50
ITGB1 P05556 1/20 0.50
ITGA5 P08648 1/20 0.50
FURIN P09958 1/20 0.48
KEAP1 Q14145 1/20 0.48
NFE2L2 Q16236 1/20 0.48
TSLP Q969D9 1/20 0.48

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL14885799 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL7743878 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL18968795 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL16946584 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL19581486 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL13107808 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL16938095 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL12547669 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL21475019 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1
SCHEMBL7743533 0.91 ITGB3 (0.55) ITGB3ITGA2BITGAVITGB5ITGB1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7179446-B2 Simultaneous imaging of cardiac perfusion and a vitronectin receptor targeted imaging agent BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2007-02-20 US disclosed
US-6537520-B1 Diagnosis and treatment of cancer; kit containing compound having peptide or peptidomimetic functionality that binds to a alpha v beta 3 receptor linked to a chelator BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-03-25 US disclosed
US-6537520-B1 Diagnosis and treatment of cancer; kit containing compound having peptide or peptidomimetic functionality that binds to a alpha v beta 3 receptor linked to a chelator BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-03-25 US disclosed